ASE database

ID Formula Calculator Username no_equ_26 no_equ_8
1 Cu54Li vasp hecc - ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
2 BeCu54 vasp hecc - ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
3 Cu54B vasp hecc - ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
4 Cu54C vasp hecc - ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
5 Cu54N vasp hecc - ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
6 Cu54O vasp hecc - ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
7 Cu54F vasp hecc - ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
8 Cu54Ar vasp hecc ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005 ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017